6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)

C147H176BBr2I2N29O15V2-2 — CID 157186816

About 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)

6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium) (PubChem CID 157186816) has the molecular formula C147H176BBr2I2N29O15V2-2 and a molecular weight of 3120.56 g/mol. Its IUPAC name is 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium).

Molecular Properties

• Compound Name: 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)
• PubChem CID: 157186816
• Molecular Formula: C147H176BBr2I2N29O15V2-2
• Molecular Weight: 3120.56 g/mol
• Exact Mass: 3116.97
• IUPAC Name: 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2ccccn2)CC1.CC(C)=O.CC[CH-]I.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C=O.[2H]c1nc(CC(=O)c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2cc(-c3cnn(C)c3)ccc12.[2H]c1nc(CC(=O)c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2cc(Br)ccc12.[2H]c1nc(CC(=O)c2ccnc(N3CCN(C(C)C)CC3)c2)cc2cc(-c3cnn(C)c3)ccc12.[2H]c1nc(CC(=O)c2ccnc(N3CCNCC3)c2)cc2cc(-c3cnn(C)c3)ccc12.[2H]c1nc(N)cc2cc(Br)ccc12.[CH2-]I.[V].[V]
• InChI: InChI=1S/C29H32N6O3.C27H30N6O.C25H27BrN4O3.C24H24N6O.C14H21N3O2.C10H17BN2O2.C9H7BrN2.C3H6I.C3H6O.CH2I.CO2.CH4.2V/c1-29(2,3)38-28(37)35-11-9-34(10-12-35)27-15-21(7-8-30-27)26(36)16-25-14-23-13-20(5-6-22(23)17-31-25)24-18-32-33(4)19-24;1-19(2)32-8-10-33(11-9-32)27-14-21(6-7-28-27)26(34)15-25-13-23-12-20(4-5-22(23)16-29-25)24-17-30-31(3)18-24;1-25(2,3)33-24(32)30-10-8-29(9-11-30)23-14-17(6-7-27-23)22(31)15-21-13-19-12-20(26)5-4-18(19)16-28-21;1-29-16-21(15-28-29)17-2-3-19-14-27-22(11-20(19)10-17)13-23(31)18-4-5-26-24(12-18)30-8-6-25-7-9-30;1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-6-4-5-7-15-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-2-3-4;1-3(2)4;1-2;2-1-3;;;/h5-8,13-15,17-19H,9-12,16H2,1-4H3;4-7,12-14,16-19H,8-11,15H2,1-3H3;4-7,12-14,16H,8-11,15H2,1-3H3;2-5,10-12,14-16,25H,6-9,13H2,1H3;4-7H,8-11H2,1-3H3;6-7H,1-5H3;1-5H,(H2,11,12);3H,2H2,1H3;1-2H3;1H2;;1H4;;/q;;;;;;;-1;;-1;;;;/i17D;2*16D;14D;;;5D
• InChIKey: BTBYFWVCVHSZTM-APRMDIACSA-N
• XLogP: 25.53
• TPSA: 484.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 41
• Rotatable Bonds: 23
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3120.56
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)?

The IUPAC name of 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium) (CID 157186816) is 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium).

What is the SMILES notation for 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)?

The canonical SMILES for 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium) is C.CC(C)(C)OC(=O)N1CCN(c2ccccn2)CC1.CC(C)=O.CC[CH-]I.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C=O.[2H]c1nc(CC(=O)c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2cc(-c3cnn(C)c3)ccc12.[2H]c1nc(CC(=O)c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2cc(Br)ccc12.[2H]c1nc(CC(=O)c2ccnc(N3CCN(C(C)C)CC3)c2)cc2cc(-c3cnn(C)c3)ccc12.[2H]c1nc(CC(=O)c2ccnc(N3CCNCC3)c2)cc2cc(-c3cnn(C)c3)ccc12.[2H]c1nc(N)cc2cc(Br)ccc12.[CH2-]I.[V].[V].

What is the InChIKey of 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)?

The InChIKey is BTBYFWVCVHSZTM-APRMDIACSA-N. The full InChI is InChI=1S/C29H32N6O3.C27H30N6O.C25H27BrN4O3.C24H24N6O.C14H21N3O2.C10H17BN2O2.C9H7BrN2.C3H6I.C3H6O.CH2I.CO2.CH4.2V/c1-29(2,3)38-28(37)35-11-9-34(10-12-35)27-15-21(7-8-30-27)26(36)16-25-14-23-13-20(5-6-22(23)17-31-25)24-18-32-33(4)19-24;1-19(2)32-8-10-33(11-9-32)27-14-21(6-7-28-27)26(34)15-25-13-23-12-20(4-5-22(23)16-29-25)24-17-30-31(3)18-24;1-25(2,3)33-24(32)30-10-8-29(9-11-30)23-14-17(6-7-27-23)22(31)15-21-13-19-12-20(26)5-4-18(19)16-28-21;1-29-16-21(15-28-29)17-2-3-19-14-27-22(11-20(19)10-17)13-23(31)18-4-5-26-24(12-18)30-8-6-25-7-9-30;1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-6-4-5-7-15-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-2-3-4;1-3(2)4;1-2;2-1-3;;;/h5-8,13-15,17-19H,9-12,16H2,1-4H3;4-7,12-14,16-19H,8-11,15H2,1-3H3;4-7,12-14,16H,8-11,15H2,1-3H3;2-5,10-12,14-16,25H,6-9,13H2,1H3;4-7H,8-11H2,1-3H3;6-7H,1-5H3;1-5H,(H2,11,12);3H,2H2,1H3;1-2H3;1H2;;1H4;;/q;;;;;;;-1;;-1;;;;/i17D;2*16D;14D;;;5D;;;;;;;.

What are the key properties of 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)?

6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium) has a molecular weight of 3120.56 g/mol, XLogP of 25.53, 23 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium) is sourced from PubChem (CID 157186816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).